4-(azidomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one

C9H8ClFN6O — CID 168658063

IUPAC4-(azidomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2nc(Cl)ncc2F)C1
InChIInChI=1S/C9H8ClFN6O/c10-9-13-3-6(11)8(15-9)17-4-5(1-7(17)18)2-14-16-12/h3,5H,1-2,4H2
InChIKeyXQDOQKXJUJBZSF-UHFFFAOYSA-N
MW270.65 g/mol
LogP1.93
Rot. Bonds3

About 4-(azidomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one

4-(azidomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one (PubChem CID 168658063) has the molecular formula C9H8ClFN6O and a molecular weight of 270.65 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
PubChem CID168658063
Molecular FormulaC9H8ClFN6O
Molecular Weight270.65 g/mol
Exact Mass270.04
IUPAC Name4-(azidomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2nc(Cl)ncc2F)C1
InChIInChI=1S/C9H8ClFN6O/c10-9-13-3-6(11)8(15-9)17-4-5(1-7(17)18)2-14-16-12/h3,5H,1-2,4H2
InChIKeyXQDOQKXJUJBZSF-UHFFFAOYSA-N
XLogP1.93
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.65
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one (CID 168658063) is 4-(azidomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2nc(Cl)ncc2F)C1.
What is the InChIKey of 4-(azidomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one?
The InChIKey is XQDOQKXJUJBZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN6O/c10-9-13-3-6(11)8(15-9)17-4-5(1-7(17)18)2-14-16-12/h3,5H,1-2,4H2.
What are the key properties of 4-(azidomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one?
4-(azidomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one has a molecular weight of 270.65 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 168658063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).